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PUBCHEM-ZINC03748235

MMsINC code: MMs03068742

Type: Ionized
Formula: C14H15N2O3-
SMILES:   O(CC)c1c(cc(cc1C)-c1n[nH]c(c1)C(=O)[O-])C
InChI:   InChI=1/C14H16N2O3/c1-4-19-13-8(2)5-10(6-9(13)3)11-7-12(14(17)18)16-15-11/h5-7H,4H2,1-3H3,(H,15,16)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=32.7525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -3.2974  SlogP: 1.45574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299101  Sterimol/B1: 2.43595  Sterimol/B2: 3.16178  Sterimol/B3: 4.49743
  Sterimol/B4: 5.10169  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 492.854  Positive charged surface: 281.1  Negative charged surface: 211.754  Volume: 249.5
  Hydrophobic surface: 307.736  Hydrophilic surface: 185.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs03068741
PUBCHEM-ZINC03748235